Diphyllin
PubChem CID: 100492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Diphyllin, 22055-22-7, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one, UNII-W4PN5LDP26, NSC-309691, W4PN5LDP26, MLS000106853, CHEBI:4645, DTXSID20176534, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one, NSC 309691, SMR000111229, 4-Hydroxy-6,7-dimethoxy-9-[3,4-(methylenedioxy)phenyl]-naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-BENZODIOXOL-5-YL)-4-HYDROXY-6,7-DIMETHOXYNAPHTHO(2,3-C)FURAN-1(3H)-ONE, 9-(13-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one, 9-(benzo[d][1,3]dioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one, Naphtho(2,3-c)furan-1(3H)-one, 4-hydroxy-6,7-dimethoxy-9-(3,4-(methylenedioxy)phenyl)-, Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-, 9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one, NSC 309691, 4-Hydroxy-6,7-dimethoxy-9-(3,4-(methylenedioxy)phenyl)-naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-one, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo(f)isobenzofuran-1-one, 9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one, Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-, Oprea1_135417, Oprea1_318204, CHEMBL221190, cid_100492, SCHEMBL1061765, Diphyllin, >=98% (HPLC), DTXCID0099025, BDBM64979, HMS1607M09, HMS2469A22, NP195, EX-A3532, HY-N2532, NSC309691, AKOS000620412, CCG-111892, AC-34764, MS-26214, DS-006451, CS-0022803, E80737, AG-690/10760023, AK-693/21096006, Q27106426, 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benz[f]isobenzofuran-1-one, 9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one #, 9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-4-hydroxynaphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-oxidanyl-3H-benzo[f][2]benzofuran-1-one, Benz[f]isobenzofuran-1(3h)-one,9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccccccc6)OCO5))))))))cC=O)OCc5cc9cc%13OC)))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P02545, B2RXH2, P42858, P10636, P00352, P15917, Q03164, P51450, P15428, Q6W5P4, Q16236, O15296, Q96QE3, C4YTQ8, O95149, O89049, P84022, O75874, O75496, P06492, P80244, P17405, Q9Y5X4, Q99700, P43220, P38398, P63092, P01215, Q9NUW8, P51843, O94782, P00749, P0DTD1 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT483, NPT48, NPT1197, NPT51, NPT94, NPT151, NPT1416 |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H16O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMEJANRODATDOF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.823 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.84 |
| Synonyms | diphyllin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cO, cOC |
| Compound Name | Diphyllin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.703639542857143 |
| Inchi | InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cleistanthus Collinus (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Croton Nitens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Diphasiastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diphylleia Cymosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dysosma Aurantiocaulis (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Franckiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Geranium Nepalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Hertia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Justicia Gendarussa (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Linum Perenne (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17997463 - 19. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042138 - 23. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all